N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)

C104H112F7N21O10S5 — CID 160627874

About N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)

N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide) (PubChem CID 160627874) has the molecular formula C104H112F7N21O10S5 and a molecular weight of 2109.50 g/mol. Its IUPAC name is N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide).

Molecular Properties

• Compound Name: N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)
• PubChem CID: 160627874
• Molecular Formula: C104H112F7N21O10S5
• Molecular Weight: 2109.50 g/mol
• Exact Mass: 2107.74
• IUPAC Name: N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)
• SMILES: Cc1ccc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)nc1.Cc1ccc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)nc1.Cc1ccc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)nc1.Cc1cnc(C(=O)Nc2cc(F)cc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)cn1.Cc1cnc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)c(F)c1
• InChI: InChI=1S/C21H22F2N4O2S.3C21H23FN4O2S.C20H21F2N5O2S/c1-12-6-16(22)17(25-9-12)18(28)26-15-5-3-4-14(7-15)21-10-29-13(2)8-20(21,23)11-30-19(24)27-21;3*1-13-6-7-17(24-10-13)18(27)25-16-5-3-4-15(8-16)21-11-28-14(2)9-20(21,22)12-29-19(23)26-21;1-11-7-25-16(8-24-11)17(28)26-15-4-13(3-14(21)5-15)20-9-29-12(2)6-19(20,22)10-30-18(23)27-20/h3-7,9,13H,8,10-11H2,1-2H3,(H2,24,27)(H,26,28);3*3-8,10,14H,9,11-12H2,1-2H3,(H2,23,26)(H,25,27);3-5,7-8,12H,6,9-10H2,1-2H3,(H2,23,27)(H,26,28)/t13-,20+,21+;3*14-,20+,21+;12-,19+,20+/m00000/s1
• InChIKey: RHNRYNZNRJYHFS-VWWBUUQQSA-N
• XLogP: 16.75
• TPSA: 460.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.50
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)?

The IUPAC name of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide) (CID 160627874) is N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide).

What is the SMILES notation for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)?

The canonical SMILES for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide) is Cc1ccc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)nc1.Cc1ccc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)nc1.Cc1ccc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)nc1.Cc1cnc(C(=O)Nc2cc(F)cc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)cn1.Cc1cnc(C(=O)Nc2cccc([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)c(F)c1.

What is the InChIKey of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)?

The InChIKey is RHNRYNZNRJYHFS-VWWBUUQQSA-N. The full InChI is InChI=1S/C21H22F2N4O2S.3C21H23FN4O2S.C20H21F2N5O2S/c1-12-6-16(22)17(25-9-12)18(28)26-15-5-3-4-14(7-15)21-10-29-13(2)8-20(21,23)11-30-19(24)27-21;3*1-13-6-7-17(24-10-13)18(27)25-16-5-3-4-15(8-16)21-11-28-14(2)9-20(21,22)12-29-19(23)26-21;1-11-7-25-16(8-24-11)17(28)26-15-4-13(3-14(21)5-15)20-9-29-12(2)6-19(20,22)10-30-18(23)27-20/h3-7,9,13H,8,10-11H2,1-2H3,(H2,24,27)(H,26,28);3*3-8,10,14H,9,11-12H2,1-2H3,(H2,23,26)(H,25,27);3-5,7-8,12H,6,9-10H2,1-2H3,(H2,23,27)(H,26,28)/t13-,20+,21+;3*14-,20+,21+;12-,19+,20+/m00000/s1.

What are the key properties of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)?

N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide) has a molecular weight of 2109.50 g/mol, XLogP of 16.75, 15 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide) is sourced from PubChem (CID 160627874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).